speeding up scf with OT

Carlo carlom... at gmail.com
Thu Jul 24 16:01:25 UTC 2014

Hi Marcella,

thank you very much! So, I think I've learned that the last number in both 
PP and BS is the number of explicit valence electrons.
For Pb, I think it is safer to stick with 14 valence el. However, in the 
BASIS_MOLPOT file there is no such BS for Pb: only BS for 4 electrons are 
Could you please advise me on this issue?

Thank you again!

On Thursday, July 24, 2014 8:36:21 AM UTC+1, Marcella Iannuzzi wrote:
> Dear Carlo
> in your attached input  the basis set and PP for Pb kind seem not to be 
> consistent, 
> PP for 14 valence electrons and BS for 4 valence electrons.
> regards
> Marcella
> On Thursday, June 12, 2014 8:56:32 AM UTC+2, Carlo wrote:
>> Dear users,
>> I am a real newby with cp2k, I would like to use it to optimize a 
>> structure geometry.
>> I have a problem with the scf convergence. I see that the total energy is 
>> constantly decreasing during the OT steps, but after 300 steps it is still 
>> not converged.
>> Could you reccomend any useful tips to increase the speed, like mixing, 
>> etc?
>> What do you think about the basis set + pp I am using?
>> Thank you,
>> Carlo
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